ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate

C27H38O6 — CID 144648402

IUPACethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate
SMILESCC.CCCCCc1ccc(-c2cc(OCC(=O)OCC)cc(OCC(=O)OCC)c2)cc1
InChIInChI=1S/C25H32O6.C2H6/c1-4-7-8-9-19-10-12-20(13-11-19)21-14-22(30-17-24(26)28-5-2)16-23(15-21)31-18-25(27)29-6-3;1-2/h10-16H,4-9,17-18H2,1-3H3;1-2H3
InChIKeyKHTNQGKJMOWIMC-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.00
Rot. Bonds13

About ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate

ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate (PubChem CID 144648402) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate
PubChem CID144648402
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Nameethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate
SMILESCC.CCCCCc1ccc(-c2cc(OCC(=O)OCC)cc(OCC(=O)OCC)c2)cc1
InChIInChI=1S/C25H32O6.C2H6/c1-4-7-8-9-19-10-12-20(13-11-19)21-14-22(30-17-24(26)28-5-2)16-23(15-21)31-18-25(27)29-6-3;1-2/h10-16H,4-9,17-18H2,1-3H3;1-2H3
InChIKeyKHTNQGKJMOWIMC-UHFFFAOYSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate;5-(4-pentylphenyl)benzene-1,3-diol
CID 160636627
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-(4-nonylphenoxy)acetamide
CID 54388059
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-6-methyl-5-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 144648395
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
2-(4-octylphenoxy)acetic acid
CID 27145
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
ethyl (4-pentylphenyl) carbonate
CID 118690159

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate?
The IUPAC name of ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate (CID 144648402) is ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate.
What is the SMILES notation for ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate?
The canonical SMILES for ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate is CC.CCCCCc1ccc(-c2cc(OCC(=O)OCC)cc(OCC(=O)OCC)c2)cc1.
What is the InChIKey of ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate?
The InChIKey is KHTNQGKJMOWIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6.C2H6/c1-4-7-8-9-19-10-12-20(13-11-19)21-14-22(30-17-24(26)28-5-2)16-23(15-21)31-18-25(27)29-6-3;1-2/h10-16H,4-9,17-18H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate?
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate has a molecular weight of 458.60 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-(4-pentylphenyl)phenoxy]acetate is sourced from PubChem (CID 144648402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).